Quantum computing has received significant amounts of interest from many different research communities over the last few years. Although there are many introductory texts that focus on the algorithmic parts of quantum computing, there is a dearth of publications that describe the modeling, calibration and operation of current quantum computing devices. One aim of this report is to fill that void by providing a case study that walks through the entire procedure from the characterization and optimal control of a qudit device at Lawrence Livermore National Laboratory (LLNL) to the validation of the results. A goal of the report is to provide an introduction for students and researchers, especially computational mathematicians, who are interested in but new to quantum computing. Both experimental and mathematical aspects of this procedure are discussed. We present a description of the LLNL QuDIT testbed, the mathematical models that are used to describe it, and the numerical methods that are used to to design optimal controls. We also present experimental and computational methods that can be used to characterize a quantum device. Finally, an experimental validation of an optimized control pulse is presented, which relies on the accuracy of the characterization and the optimal control methodologies.
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Gaussian graphical models typically assume a homogeneous structure across all subjects, which is often restrictive in applications. In this article, we propose a weighted pseudo-likelihood approach for graphical modeling which allows different subjects to have different graphical structures depending on extraneous covariates. The pseudo-likelihood approach replaces the joint distribution by a product of the conditional distributions of each variable. We cast the conditional distribution as a heteroscedastic regression problem, with covariate-dependent variance terms, to enable information borrowing directly from the data instead of a hierarchical framework. This allows independent graphical modeling for each subject, while retaining the benefits of a hierarchical Bayes model and being computationally tractable. An efficient embarrassingly parallel variational algorithm is developed to approximate the posterior and obtain estimates of the graphs. Using a fractional variational framework, we derive asymptotic risk bounds for the estimate in terms of a novel variant of the $\alpha$-R\'{e}nyi divergence. We theoretically demonstrate the advantages of information borrowing across covariates over independent modeling. We show the practical advantages of the approach through simulation studies and illustrate the dependence structure in protein expression levels on breast cancer patients using CNV information as covariates.
Hierarchical learning algorithms that gradually approximate a solution to a data-driven optimization problem are essential to decision-making systems, especially under limitations on time and computational resources. In this study, we introduce a general-purpose hierarchical learning architecture that is based on the progressive partitioning of a possibly multi-resolution data space. The optimal partition is gradually approximated by solving a sequence of optimization sub-problems that yield a sequence of partitions with increasing number of subsets. We show that the solution of each optimization problem can be estimated online using gradient-free stochastic approximation updates. As a consequence, a function approximation problem can be defined within each subset of the partition and solved using the theory of two-timescale stochastic approximation algorithms. This simulates an annealing process and defines a robust and interpretable heuristic method to gradually increase the complexity of the learning architecture in a task-agnostic manner, giving emphasis to regions of the data space that are considered more important according to a predefined criterion. Finally, by imposing a tree structure in the progression of the partitions, we provide a means to incorporate potential multi-resolution structure of the data space into this approach, significantly reducing its complexity, while introducing hierarchical variable-rate feature extraction properties similar to certain classes of deep learning architectures. Asymptotic convergence analysis and experimental results are provided for supervised and unsupervised learning problems.
When solving compressible multi-material flow problems, an unresolved challenge is the computation of advective fluxes across material interfaces that separate drastically different thermodynamic states and relations. A popular idea in this regard is to locally construct bimaterial Riemann problems, and to apply their exact solutions in flux computation. For general equations of state, however, finding the exact solution of a Riemann problem is expensive as it requires nested loops. Multiplied by the large number of Riemann problems constructed during a simulation, the computational cost often becomes prohibitive. The work presented in this paper aims to accelerate the solution of bimaterial Riemann problems without introducing approximations or offline precomputation tasks. The basic idea is to exploit some special properties of the Riemann problem equations, and to recycle previous solutions as much as possible. Following this idea, four acceleration methods are developed, including (1) a change of integration variable through rarefaction fans, (2) storing and reusing integration trajectory data, (3) step size adaptation, and (4) constructing an R-tree on the fly to generate initial guesses. The performance of these acceleration methods are assessed using four example problems in underwater explosion, laser-induced cavitation, and hypervelocity impact. These problems exhibit strong shock waves, large interface deformation, contact of multiple (>2) interfaces, and interaction between gases and condensed matters. In these challenging cases, the solution of bimaterial Riemann problems is accelerated by 37 to 83 times. As a result, the total cost of advective flux computation, which includes the exact Riemann problem solution at material interfaces and the numerical flux calculation over the entire computational domain, is accelerated by 18 to 79 times.
Knots are commonly represented and manipulated via diagrams, which are decorated planar graphs. When such a knot diagram has low treewidth, parameterized graph algorithms can be leveraged to ensure the fast computation of many invariants and properties of the knot. It was recently proved that there exist knots which do not admit any diagram of low treewidth, and the proof relied on intricate low-dimensional topology techniques. In this work, we initiate a thorough investigation of tree decompositions of knot diagrams (or more generally, diagrams of spatial graphs) using ideas from structural graph theory. We define an obstruction on spatial embeddings that forbids low tree width diagrams, and we prove that it is optimal with respect to a related width invariant. We then show the existence of this obstruction for knots of high representativity, which include for example torus knots, providing a new and self-contained proof that those do not admit diagrams of low treewidth. This last step is inspired by a result of Pardon on knot distortion.
Probabilistic diffusion models enjoy increasing popularity in the deep learning community. They generate convincing samples from a learned distribution of input images with a wide field of practical applications. Originally, these approaches were motivated from drift-diffusion processes, but these origins find less attention in recent, practice-oriented publications. We investigate probabilistic diffusion models from the viewpoint of scale-space research and show that they fulfil generalised scale-space properties on evolving probability distributions. Moreover, we discuss similarities and differences between interpretations of the physical core concept of drift-diffusion in the deep learning and model-based world. To this end, we examine relations of probabilistic diffusion to osmosis filters.
We consider a binary supervised learning classification problem where instead of having data in a finite-dimensional Euclidean space, we observe measures on a compact space $\mathcal{X}$. Formally, we observe data $D_N = (\mu_1, Y_1), \ldots, (\mu_N, Y_N)$ where $\mu_i$ is a measure on $\mathcal{X}$ and $Y_i$ is a label in $\{0, 1\}$. Given a set $\mathcal{F}$ of base-classifiers on $\mathcal{X}$, we build corresponding classifiers in the space of measures. We provide upper and lower bounds on the Rademacher complexity of this new class of classifiers that can be expressed simply in terms of corresponding quantities for the class $\mathcal{F}$. If the measures $\mu_i$ are uniform over a finite set, this classification task boils down to a multi-instance learning problem. However, our approach allows more flexibility and diversity in the input data we can deal with. While such a framework has many possible applications, this work strongly emphasizes on classifying data via topological descriptors called persistence diagrams. These objects are discrete measures on $\mathbb{R}^2$, where the coordinates of each point correspond to the range of scales at which a topological feature exists. We will present several classifiers on measures and show how they can heuristically and theoretically enable a good classification performance in various settings in the case of persistence diagrams.
Data-driven most powerful tests are statistical hypothesis decision-making tools that deliver the greatest power against a fixed null hypothesis among all corresponding data-based tests of a given size. When the underlying data distributions are known, the likelihood ratio principle can be applied to conduct most powerful tests. Reversing this notion, we consider the following questions. (a) Assuming a test statistic, say T, is given, how can we transform T to improve the power of the test? (b) Can T be used to generate the most powerful test? (c) How does one compare test statistics with respect to an attribute of the desired most powerful decision-making procedure? To examine these questions, we propose one-to-one mapping of the term 'Most Powerful' to the distribution properties of a given test statistic via matching characterization. This form of characterization has practical applicability and aligns well with the general principle of sufficiency. Findings indicate that to improve a given test, we can employ relevant ancillary statistics that do not have changes in their distributions with respect to tested hypotheses. As an example, the present method is illustrated by modifying the usual t-test under nonparametric settings. Numerical studies based on generated data and a real-data set confirm that the proposed approach can be useful in practice.
Despite the advancement of machine learning techniques in recent years, state-of-the-art systems lack robustness to "real world" events, where the input distributions and tasks encountered by the deployed systems will not be limited to the original training context, and systems will instead need to adapt to novel distributions and tasks while deployed. This critical gap may be addressed through the development of "Lifelong Learning" systems that are capable of 1) Continuous Learning, 2) Transfer and Adaptation, and 3) Scalability. Unfortunately, efforts to improve these capabilities are typically treated as distinct areas of research that are assessed independently, without regard to the impact of each separate capability on other aspects of the system. We instead propose a holistic approach, using a suite of metrics and an evaluation framework to assess Lifelong Learning in a principled way that is agnostic to specific domains or system techniques. Through five case studies, we show that this suite of metrics can inform the development of varied and complex Lifelong Learning systems. We highlight how the proposed suite of metrics quantifies performance trade-offs present during Lifelong Learning system development - both the widely discussed Stability-Plasticity dilemma and the newly proposed relationship between Sample Efficient and Robust Learning. Further, we make recommendations for the formulation and use of metrics to guide the continuing development of Lifelong Learning systems and assess their progress in the future.
Graph machine learning has been extensively studied in both academic and industry. However, as the literature on graph learning booms with a vast number of emerging methods and techniques, it becomes increasingly difficult to manually design the optimal machine learning algorithm for different graph-related tasks. To tackle the challenge, automated graph machine learning, which aims at discovering the best hyper-parameter and neural architecture configuration for different graph tasks/data without manual design, is gaining an increasing number of attentions from the research community. In this paper, we extensively discuss automated graph machine approaches, covering hyper-parameter optimization (HPO) and neural architecture search (NAS) for graph machine learning. We briefly overview existing libraries designed for either graph machine learning or automated machine learning respectively, and further in depth introduce AutoGL, our dedicated and the world's first open-source library for automated graph machine learning. Last but not least, we share our insights on future research directions for automated graph machine learning. This paper is the first systematic and comprehensive discussion of approaches, libraries as well as directions for automated graph machine learning.
Data in Knowledge Graphs often represents part of the current state of the real world. Thus, to stay up-to-date the graph data needs to be updated frequently. To utilize information from Knowledge Graphs, many state-of-the-art machine learning approaches use embedding techniques. These techniques typically compute an embedding, i.e., vector representations of the nodes as input for the main machine learning algorithm. If a graph update occurs later on -- specifically when nodes are added or removed -- the training has to be done all over again. This is undesirable, because of the time it takes and also because downstream models which were trained with these embeddings have to be retrained if they change significantly. In this paper, we investigate embedding updates that do not require full retraining and evaluate them in combination with various embedding models on real dynamic Knowledge Graphs covering multiple use cases. We study approaches that place newly appearing nodes optimally according to local information, but notice that this does not work well. However, we find that if we continue the training of the old embedding, interleaved with epochs during which we only optimize for the added and removed parts, we obtain good results in terms of typical metrics used in link prediction. This performance is obtained much faster than with a complete retraining and hence makes it possible to maintain embeddings for dynamic Knowledge Graphs.
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